4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole

C27H29ClN8O2S2 — CID 160805045

IUPAC4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole
SMILESC.COc1ccc2[nH]ncc2c1.COc1ccc2c(cnn2-c2ccnc(SC)n2)c1.CSc1nccc(Cl)n1
InChIInChI=1S/C13H12N4OS.C8H8N2O.C5H5ClN2S.CH4/c1-18-10-3-4-11-9(7-10)8-15-17(11)12-5-6-14-13(16-12)19-2;1-11-7-2-3-8-6(4-7)5-9-10-8;1-9-5-7-3-2-4(6)8-5;/h3-8H,1-2H3;2-5H,1H3,(H,9,10);2-3H,1H3;1H4
InChIKeySDORANFBFUXXNE-UHFFFAOYSA-N
MW597.17 g/mol
LogP6.61
Rot. Bonds5

About 4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole

4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole (PubChem CID 160805045) has the molecular formula C27H29ClN8O2S2 and a molecular weight of 597.17 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole.

Molecular Properties

Compound Name4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole
PubChem CID160805045
Molecular FormulaC27H29ClN8O2S2
Molecular Weight597.17 g/mol
Exact Mass596.15
IUPAC Name4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole
SMILESC.COc1ccc2[nH]ncc2c1.COc1ccc2c(cnn2-c2ccnc(SC)n2)c1.CSc1nccc(Cl)n1
InChIInChI=1S/C13H12N4OS.C8H8N2O.C5H5ClN2S.CH4/c1-18-10-3-4-11-9(7-10)8-15-17(11)12-5-6-14-13(16-12)19-2;1-11-7-2-3-8-6(4-7)5-9-10-8;1-9-5-7-3-2-4(6)8-5;/h3-8H,1-2H3;2-5H,1H3,(H,9,10);2-3H,1H3;1H4
InChIKeySDORANFBFUXXNE-UHFFFAOYSA-N
XLogP6.61
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.17
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole?
The IUPAC name of 4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole (CID 160805045) is 4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole.
What is the SMILES notation for 4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole?
The canonical SMILES for 4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole is C.COc1ccc2[nH]ncc2c1.COc1ccc2c(cnn2-c2ccnc(SC)n2)c1.CSc1nccc(Cl)n1.
What is the InChIKey of 4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole?
The InChIKey is SDORANFBFUXXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS.C8H8N2O.C5H5ClN2S.CH4/c1-18-10-3-4-11-9(7-10)8-15-17(11)12-5-6-14-13(16-12)19-2;1-11-7-2-3-8-6(4-7)5-9-10-8;1-9-5-7-3-2-4(6)8-5;/h3-8H,1-2H3;2-5H,1H3,(H,9,10);2-3H,1H3;1H4.
What are the key properties of 4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole?
4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole has a molecular weight of 597.17 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanylpyrimidine;methane;5-methoxy-1H-indazole;5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)indazole is sourced from PubChem (CID 160805045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).